(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

C23H27N3O4 — CID 70696339

IUPAC(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(N)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C23H27N3O4/c1-14(2)11-20(23(28)29)26-22(27)15-7-8-18(24)21(12-15)30-10-9-16-13-25-19-6-4-3-5-17(16)19/h3-8,12-14,20,25H,9-11,24H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyCHGBDQQPQMHXMF-FQEVSTJZSA-N
MW409.49 g/mol
LogP3.60
Rot. Bonds9

About (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 70696339) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID70696339
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(N)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C23H27N3O4/c1-14(2)11-20(23(28)29)26-22(27)15-7-8-18(24)21(12-15)30-10-9-16-13-25-19-6-4-3-5-17(16)19/h3-8,12-14,20,25H,9-11,24H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyCHGBDQQPQMHXMF-FQEVSTJZSA-N
XLogP3.60
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19946130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 70696339) is (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(N)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is CHGBDQQPQMHXMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)11-20(23(28)29)26-22(27)15-7-8-18(24)21(12-15)30-10-9-16-13-25-19-6-4-3-5-17(16)19/h3-8,12-14,20,25H,9-11,24H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 409.49 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).